Reversibility of water dissociation on the MgO (100) surface

被引：37

作者：

Giordano, L ^{[1
]}

Goniakowski, J ^{[1
]}

Suzanne, J ^{[1
]}

机构：

[1] CNRS, Ctr Rech Mecanismes Croissance Cristalline, F-13288 Marseille 9, France

来源：

PHYSICAL REVIEW B | 2000年 / 62卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.62.15406

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using nb initio molecular dynamics, we have studied water adsorbed on the perfect MgO (100) surface. We show an important difference of the atomic structures of the water deposit calculated at 0 K and at finite temperatures. This suggests that use of the static results in order to analyze and interpret the experimental data can lead to false conclusions. We further find that water dissociated on the MgO surface may desorb in the molecular form. Until now the experimentally observed reversibility of the adsorption isotherms has been interpreted as a signature of molecular rather than dissociative adsorption. We show that this interpretation may be invalid.

引用

页码：15406 / 15408

页数：3

共 35 条

[1] Self-inhibition of water dissociation on magnesium oxide surfaces
Abriou, D
Jupille, J
[J]. SURFACE SCIENCE, 1999, 430 (1-3) : L527 - L532
[2] Adsorption of H2O on metal oxides:: A periodic ab-initio investigation
Ahdjoudj, J
Minot, C
[J]. SURFACE SCIENCE, 1998, 402 (1-3) : 104 - 109
[3] Ab initio and semiempirical studies of the adsorption and dissociation of water on pure, defective, and doped MgO (001) surfaces
Almeida, AL
Martins, JBL
Taft, CA
Longo, E
Lester, WA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (09) : 3671 - 3685
[4] Almeida AL, 1999, INT J QUANTUM CHEM, V71, P153, DOI 10.1002/(SICI)1097-461X(1999)71:2<153::AID-QUA4>3.0.CO
[5] 2-H
[6] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
BECKE, AD
[J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
[7] Hydroxyl groups on oxide surfaces
Coustet, V
Jupille, J
[J]. NUOVO CIMENTO DELLA SOCIETA ITALIANA DI FISICA D-CONDENSED MATTER ATOMIC MOLECULAR AND CHEMICAL PHYSICS FLUIDS PLASMAS BIOPHYSICS, 1997, 19 (11): : 1657 - 1664
[8] DEMIRDJIAN B, UNPUB
[9] Adsorption of water on the MgO(001) surface
Engkvist, O
Stone, AJ
[J]. SURFACE SCIENCE, 1999, 437 (1-2) : 239 - 248
[10] Water monolayers on MgO(100): structural investigations by LEED experiments, tensor LEED dynamical analysis and potential calculations
Ferry, D
Picaud, S
Hoang, PNM
Girardet, C
Giordano, L
Demirdjian, B
Suzanne, J
[J]. SURFACE SCIENCE, 1998, 409 (01) : 101 - 116

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